[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1R,2S,3R,4S,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 178201
• 分子式: C20H28O14
• 平均质量: 492.42792
• 单一同位素质量: 492.14790558
• SMILES: [C@@H]12[C@H]([C@@H]([C@@H]([C@H](O1)OC2)O)O)O[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H](O3)[C@H]([C@H]2O)O)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H28O14/c1-7(21)27-5-12-16(29-8(2)22)17(30-9(3)23)18(31-10(4)24)20(33-12)34-15-11-6-28-19(32-11)14(26)13(15)25/h11-20,25-26H,5-6H2,1-4H3/t11-,12-,13-,14+,15-,16+,17+,18-,19-,20+/m1/s1
• InChIKey: BLYGWFGOYKRANK-CUOKDFRFSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1R,2S,3R,4S,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(1R,2S,3R,4S,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 2,3,4,6-Tetra-O-acetyl-D-galactopyranose (~2:3 α/β Mixture)

登记号

• PubChem SID: 164234111
• PubChem CID: 71752385

理论计算性质

• Acid pKa: 12.276017
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): -1.7771697
• LogD (pH = 7.4): -1.7771754
• Log P: -1.7771697
• 摩尔折射率: 101.4326 cm^3
• 极化性: 43.03944 Å^3
• 极化表面积: 182.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Off-White Solid
• 熔点: variable

安全信息

• 保存条件: -20°C Freezer